#------------------------------------------------------------------------------
#$Date: 2019-11-17 05:35:22 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228164 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/26/7122617.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7122617
loop_
_publ_author_name
'Wu, Yue'
'Zhang, Xu'
'Zhang, Yun-Qin'
'Yang, Ming'
'Chen, Zhong-Ning'
_publ_section_title
;
 Achievement of ligand-field induced thermochromic luminescence via
 two-step single-crystal to single-crystal transformations.
;
_journal_issue                   99
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13961
_journal_page_last               13964
_journal_paper_doi               10.1039/c8cc08665f
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C58 H47 Br4 Mn2 N2 O4 P4'
_chemical_formula_weight         1389.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-10-11 deposited with the CCDC.
2018-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                100.149(3)
_cell_angle_beta                 105.447(3)
_cell_angle_gamma                100.713(3)
_cell_formula_units_Z            2
_cell_length_a                   12.3470(10)
_cell_length_b                   15.1937(12)
_cell_length_c                   17.2550(15)
_cell_measurement_reflns_used    8243
_cell_measurement_temperature    390(2)
_cell_measurement_theta_max      25.21
_cell_measurement_theta_min      2.38
_cell_volume                     2977.3(4)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      390(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35687
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.402
_diffrn_reflns_theta_min         2.220
_exptl_absorpt_coefficient_mu    3.261
_exptl_absorpt_correction_T_max  0.722
_exptl_absorpt_correction_T_min  0.462
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_description       block
_exptl_crystal_F_000             1382
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         10874
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0946P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1828
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5582
_reflns_number_total             10874
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc08665f2.cif
_cod_data_source_block           390_K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7122609--7122621.cif.
;
_cod_database_code               7122617
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.355
_shelx_estimated_absorpt_t_max   0.736
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Br1 Br 0.77876(6) 0.58094(4) 0.56153(4) 0.0749(2) Uani 1 1 d . .
Br3 Br 0.79048(6) 1.07405(5) 1.06688(4) 0.0777(2) Uani 1 1 d . .
Br4 Br 1.09931(6) 1.00503(5) 1.14988(6) 0.0950(3) Uani 1 1 d . .
Br2 Br 1.09396(6) 0.50478(6) 0.63835(6) 0.1048(3) Uani 1 1 d . .
Mn2 Mn 0.88638(7) 0.95234(5) 1.10426(5) 0.0549(3) Uani 1 1 d . .
Mn1 Mn 0.88073(7) 0.46032(5) 0.59232(5) 0.0548(3) Uani 1 1 d . .
P4 P 0.78142(12) -0.05019(9) 0.26615(9) 0.0508(4) Uani 1 1 d . .
P2 P 0.78854(12) 0.45154(9) 0.76333(9) 0.0485(4) Uani 1 1 d . .
P3 P 0.74779(13) 0.73182(9) 0.97717(9) 0.0559(4) Uani 1 1 d . .
P1 P 0.73848(15) 0.24196(10) 0.46643(10) 0.0607(4) Uani 1 1 d . .
O1 O 0.8037(4) 0.3379(3) 0.5120(3) 0.0876(14) Uani 1 1 d . .
O3 O 0.8159(4) 0.8247(3) 1.0282(3) 0.0813(13) Uani 1 1 d . .
N1 N 0.7783(4) 0.1073(3) 0.3633(3) 0.0474(11) Uani 1 1 d . .
O4 O 0.8445(3) -0.0785(2) 0.2065(2) 0.0671(11) Uani 1 1 d . .
N2 N 0.7865(3) 0.6044(3) 0.8666(2) 0.0437(10) Uani 1 1 d . .
O2 O 0.8329(4) 0.4291(3) 0.6916(2) 0.0693(11) Uani 1 1 d . .
C42 C 0.8411(4) 0.5731(3) 0.8140(3) 0.0456(13) Uani 1 1 d . .
C46 C 0.8194(4) 0.6944(3) 0.9031(3) 0.0462(13) Uani 1 1 d . .
C4 C 0.9152(5) 0.2513(4) 0.3940(3) 0.0620(15) Uani 1 1 d . .
H4B H 0.938834 0.313712 0.420376 0.074 Uiso 1 1 calc R U
C45 C 0.9053(5) 0.7552(4) 0.8883(3) 0.0592(15) Uani 1 1 d . .
H45A H 0.924120 0.817894 0.913073 0.071 Uiso 1 1 calc R U
C1 C 0.8382(4) 0.0706(3) 0.3163(3) 0.0455(13) Uani 1 1 d . .
C43 C 0.9300(5) 0.6292(4) 0.7984(3) 0.0585(15) Uani 1 1 d . .
H43A H 0.967396 0.604660 0.762754 0.070 Uiso 1 1 calc R U
C5 C 0.8177(5) 0.1962(4) 0.4012(3) 0.0488(13) Uani 1 1 d . .
C18 C 0.5962(6) 0.2376(5) 0.4041(4) 0.0720(18) Uani 1 1 d . .
C54 C 0.5403(6) 0.6724(5) 0.8459(4) 0.0799(19) Uani 1 1 d . .
H54A H 0.575049 0.632566 0.819166 0.096 Uiso 1 1 calc R U
C33 C 0.8844(6) 0.2707(6) 0.9396(7) 0.106(3) Uani 1 1 d . .
H33A H 0.903110 0.232052 0.974577 0.127 Uiso 1 1 calc R U
C3 C 0.9773(5) 0.2129(4) 0.3471(4) 0.0679(17) Uani 1 1 d . .
H3A H 1.044366 0.248387 0.342560 0.081 Uiso 1 1 calc R U
C47 C 0.7457(5) 0.6485(4) 1.0391(4) 0.0589(15) Uani 1 1 d . .
C12 C 0.6289(5) -0.0665(4) 0.2192(3) 0.0567(14) Uani 1 1 d . .
C44 C 0.9627(5) 0.7206(4) 0.8356(4) 0.0666(16) Uani 1 1 d . .
H44A H 1.022809 0.759353 0.825874 0.080 Uiso 1 1 calc R U
C53 C 0.6022(5) 0.7295(4) 0.9230(4) 0.0642(16) Uani 1 1 d . .
C31 C 0.8429(5) 0.2987(4) 0.8056(4) 0.0726(18) Uani 1 1 d . .
H31A H 0.833624 0.278764 0.749557 0.087 Uiso 1 1 calc R U
C30 C 0.8325(5) 0.3861(4) 0.8364(4) 0.0563(15) Uani 1 1 d . .
C32 C 0.8669(6) 0.2414(5) 0.8575(6) 0.097(3) Uani 1 1 d . .
H32A H 0.871086 0.181925 0.836103 0.116 Uiso 1 1 calc R U
C2 C 0.9378(5) 0.1218(4) 0.3076(3) 0.0603(15) Uani 1 1 d . .
H2B H 0.977197 0.094232 0.275143 0.072 Uiso 1 1 calc R U
C27 C 0.7163(13) 0.0621(8) 0.6475(7) 0.166(5) Uani 1 1 d . .
H27A H 0.712706 0.026094 0.685557 0.199 Uiso 1 1 calc R U
C26 C 0.8146(11) 0.0874(8) 0.6316(6) 0.136(4) Uani 1 1 d . .
H26A H 0.880125 0.070335 0.659125 0.163 Uiso 1 1 calc R U
C37 C 0.5757(7) 0.4455(7) 0.6614(5) 0.136(4) Uani 1 1 d . .
H37A H 0.615213 0.462440 0.625297 0.163 Uiso 1 1 calc R U
C10 C 0.7690(12) -0.1477(8) 0.4679(6) 0.186(6) Uani 1 1 d . .
H10A H 0.741581 -0.134123 0.512776 0.223 Uiso 1 1 calc R U
C51 C 0.8375(7) 0.5998(7) 1.1581(5) 0.109(3) Uani 1 1 d . .
H51A H 0.897309 0.612004 1.207559 0.131 Uiso 1 1 calc R U
C41 C 0.5743(6) 0.4077(5) 0.7856(5) 0.098(2) Uani 1 1 d . .
H41A H 0.612681 0.397643 0.836270 0.118 Uiso 1 1 calc R U
C23 C 0.5490(9) 0.3122(6) 0.4189(6) 0.142(4) Uani 1 1 d . .
H23A H 0.592508 0.365646 0.458717 0.170 Uiso 1 1 calc R U
C14 C 0.4347(7) -0.1585(7) 0.1755(7) 0.163(5) Uani 1 1 d . .
H14A H 0.382200 -0.211451 0.174796 0.195 Uiso 1 1 calc R U
C21 C 0.3705(10) 0.2309(10) 0.3157(8) 0.144(4) Uani 1 1 d . .
H21A H 0.294120 0.228079 0.287064 0.172 Uiso 1 1 calc R U
C8 C 0.8579(10) -0.2387(8) 0.3961(9) 0.153(5) Uani 1 1 d . .
H8A H 0.890934 -0.288835 0.391092 0.183 Uiso 1 1 calc R U
C11 C 0.7584(9) -0.0949(6) 0.4104(5) 0.131(4) Uani 1 1 d . .
H11A H 0.723542 -0.045902 0.416476 0.157 Uiso 1 1 calc R U
C13 C 0.5509(7) -0.1441(6) 0.2165(6) 0.120(3) Uani 1 1 d . .
H13A H 0.576632 -0.188137 0.242833 0.144 Uiso 1 1 calc R U
C40 C 0.4529(7) 0.3996(6) 0.7635(7) 0.144(4) Uani 1 1 d . .
H40A H 0.415610 0.338035 0.764772 0.173 Uiso 1 1 calc R U
H40B H 0.438189 0.442616 0.805909 0.173 Uiso 1 1 calc R U
C22 C 0.4363(12) 0.3058(10) 0.3736(9) 0.188(6) Uani 1 1 d . .
H22A H 0.404777 0.356019 0.383892 0.226 Uiso 1 1 calc R U
C38 C 0.4602(10) 0.4369(11) 0.6406(8) 0.187(6) Uani 1 1 d . .
H38A H 0.422764 0.447271 0.589836 0.224 Uiso 1 1 calc R U
C25 C 0.8200(8) 0.1395(6) 0.5740(5) 0.107(3) Uani 1 1 d . .
H25A H 0.889455 0.156414 0.562574 0.129 Uiso 1 1 calc R U
C48 C 0.6655(6) 0.5640(5) 1.0111(4) 0.090(2) Uani 1 1 d . .
H48A H 0.606772 0.551227 0.961054 0.108 Uiso 1 1 calc R U
C7 C 0.8505(6) -0.1861(5) 0.3369(6) 0.109(3) Uani 1 1 d . .
H7A H 0.880225 -0.199773 0.293279 0.131 Uiso 1 1 calc R U
C9 C 0.8178(14) -0.2170(10) 0.4596(8) 0.180(8) Uani 1 1 d . .
H9A H 0.824574 -0.251982 0.499066 0.216 Uiso 1 1 calc R U
C20 C 0.4176(7) 0.1600(7) 0.3001(6) 0.116(3) Uani 1 1 d . .
H20A H 0.373635 0.107932 0.258653 0.139 Uiso 1 1 calc R U
C15 C 0.3982(7) -0.0958(7) 0.1370(5) 0.110(3) Uani 1 1 d . .
H15A H 0.319841 -0.105940 0.108574 0.131 Uiso 1 1 calc R U
C58 C 0.5466(7) 0.7877(6) 0.9600(6) 0.114(3) Uani 1 1 d . .
H58A H 0.585952 0.827838 1.011438 0.137 Uiso 1 1 calc R U
C57 C 0.4353(9) 0.7864(8) 0.9214(8) 0.141(4) Uani 1 1 d . .
H57A H 0.398851 0.825043 0.947731 0.170 Uiso 1 1 calc R U
C49 C 0.6724(8) 0.4980(6) 1.0577(6) 0.115(3) Uani 1 1 d . .
H49A H 0.619641 0.440664 1.039002 0.138 Uiso 1 1 calc R U
C16 C 0.4712(6) -0.0194(6) 0.1383(5) 0.094(2) Uani 1 1 d . .
H16A H 0.444110 0.024496 0.112299 0.113 Uiso 1 1 calc R U
C50 C 0.7599(8) 0.5197(7) 1.1327(6) 0.104(3) Uani 1 1 d . .
H50A H 0.763951 0.477342 1.165531 0.125 Uiso 1 1 calc R U
C6 C 0.7988(6) -0.1141(4) 0.3442(4) 0.0703(18) Uani 1 1 d . .
C35 C 0.8506(6) 0.4142(5) 0.9199(4) 0.091(2) Uani 1 1 d . .
H35A H 0.846436 0.473312 0.942369 0.109 Uiso 1 1 calc R U
C17 C 0.5870(5) -0.0054(5) 0.1782(4) 0.079(2) Uani 1 1 d . .
H17A H 0.638390 0.047236 0.177146 0.095 Uiso 1 1 calc R U
C36 C 0.6353(5) 0.4300(4) 0.7334(4) 0.0592(15) Uani 1 1 d . .
C55 C 0.4268(6) 0.6741(6) 0.8081(5) 0.104(3) Uani 1 1 d . .
H55A H 0.385682 0.635749 0.756135 0.125 Uiso 1 1 calc R U
C56 C 0.3759(7) 0.7314(7) 0.8467(7) 0.111(3) Uani 1 1 d . .
H56A H 0.299836 0.732675 0.821435 0.133 Uiso 1 1 calc R U
C34 C 0.8751(7) 0.3547(6) 0.9705(5) 0.107(3) Uani 1 1 d . .
H34A H 0.885249 0.373473 1.026739 0.128 Uiso 1 1 calc R U
C52 C 0.8308(6) 0.6649(5) 1.1126(5) 0.090(2) Uani 1 1 d . .
H52A H 0.885364 0.721321 1.132131 0.108 Uiso 1 1 calc R U
C24 C 0.7258(6) 0.1666(4) 0.5335(4) 0.0712(17) Uani 1 1 d . .
C19 C 0.5268(6) 0.1617(5) 0.3426(5) 0.090(2) Uani 1 1 d . .
H19A H 0.556154 0.110726 0.330386 0.108 Uiso 1 1 calc R U
C29 C 0.6270(8) 0.1399(9) 0.5515(6) 0.178(5) Uani 1 1 d . .
H29A H 0.560931 0.156786 0.524561 0.213 Uiso 1 1 calc R U
C28 C 0.6215(11) 0.0875(11) 0.6096(8) 0.233(8) Uani 1 1 d . .
H28A H 0.552863 0.070416 0.621961 0.279 Uiso 1 1 calc R U
C39 C 0.3995(9) 0.4151(8) 0.6873(10) 0.163(6) Uani 1 1 d . .
H39A H 0.319964 0.409729 0.670155 0.195 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 Mn2 O4 96.78(17) . 1_566
O3 Mn2 Br3 116.05(13) . .
O4 Mn2 Br3 106.85(10) 1_566 .
O3 Mn2 Br4 116.69(13) . .
O4 Mn2 Br4 105.36(12) 1_566 .
Br3 Mn2 Br4 112.62(4) . .
O1 Mn1 O2 97.75(17) . .
O1 Mn1 Br2 116.91(14) . .
O2 Mn1 Br2 106.31(12) . .
O1 Mn1 Br1 112.80(14) . .
O2 Mn1 Br1 102.00(10) . .
Br2 Mn1 Br1 117.42(4) . .
O4 P4 C6 110.5(3) . .
O4 P4 C12 114.1(2) . .
C6 P4 C12 107.1(3) . .
O4 P4 C1 110.2(2) . .
C6 P4 C1 108.2(3) . .
C12 P4 C1 106.5(2) . .
O2 P2 C36 112.8(3) . .
O2 P2 C30 110.6(2) . .
C36 P2 C30 108.1(3) . .
O2 P2 C42 110.8(2) . .
C36 P2 C42 105.3(2) . .
C30 P2 C42 109.1(3) . .
O3 P3 C53 113.1(3) . .
O3 P3 C47 111.3(3) . .
C53 P3 C47 108.7(3) . .
O3 P3 C46 108.3(3) . .
C53 P3 C46 109.1(3) . .
C47 P3 C46 106.1(2) . .
O1 P1 C24 112.8(3) . .
O1 P1 C18 111.9(3) . .
C24 P1 C18 107.9(3) . .
O1 P1 C5 108.4(3) . .
C24 P1 C5 106.3(3) . .
C18 P1 C5 109.4(3) . .
P1 O1 Mn1 168.4(3) . .
P3 O3 Mn2 170.8(3) . .
C5 N1 C1 117.3(5) . .
P4 O4 Mn2 142.1(2) . 1_544
C46 N2 C42 117.5(4) . .
P2 O2 Mn1 152.2(2) . .
N2 C42 C43 122.7(5) . .
N2 C42 P2 115.4(4) . .
C43 C42 P2 121.9(4) . .
N2 C46 C45 122.9(5) . .
N2 C46 P3 115.6(4) . .
C45 C46 P3 121.4(4) . .
C5 C4 C3 119.4(5) . .
C5 C4 H4B 120.3 . .
C3 C4 H4B 120.3 . .
C46 C45 C44 118.3(5) . .
C46 C45 H45A 120.8 . .
C44 C45 H45A 120.8 . .
N1 C1 C2 122.6(5) . .
N1 C1 P4 115.7(4) . .
C2 C1 P4 121.7(4) . .
C44 C43 C42 119.4(5) . .
C44 C43 H43A 120.3 . .
C42 C43 H43A 120.3 . .
N1 C5 C4 123.0(5) . .
N1 C5 P1 116.1(4) . .
C4 C5 P1 120.9(4) . .
C19 C18 C23 116.9(7) . .
C19 C18 P1 123.7(5) . .
C23 C18 P1 119.3(6) . .
C53 C54 C55 120.4(7) . .
C53 C54 H54A 119.8 . .
C55 C54 H54A 119.8 . .
C34 C33 C32 120.3(7) . .
C34 C33 H33A 119.8 . .
C32 C33 H33A 119.8 . .
C2 C3 C4 118.3(6) . .
C2 C3 H3A 120.8 . .
C4 C3 H3A 120.8 . .
C52 C47 C48 118.4(6) . .
C52 C47 P3 119.5(5) . .
C48 C47 P3 121.8(5) . .
C17 C12 C13 116.9(6) . .
C17 C12 P4 121.0(5) . .
C13 C12 P4 121.8(5) . .
C43 C44 C45 119.1(6) . .
C43 C44 H44A 120.5 . .
C45 C44 H44A 120.5 . .
C54 C53 C58 117.5(6) . .
C54 C53 P3 123.9(4) . .
C58 C53 P3 118.6(6) . .
C32 C31 C30 120.2(7) . .
C32 C31 H31A 119.9 . .
C30 C31 H31A 119.9 . .
C35 C30 C31 118.3(5) . .
C35 C30 P2 124.6(4) . .
C31 C30 P2 117.0(5) . .
C33 C32 C31 120.4(7) . .
C33 C32 H32A 119.8 . .
C31 C32 H32A 119.8 . .
C3 C2 C1 119.4(5) . .
C3 C2 H2B 120.3 . .
C1 C2 H2B 120.3 . .
C26 C27 C28 120.9(11) . .
C26 C27 H27A 119.6 . .
C28 C27 H27A 119.6 . .
C27 C26 C25 119.9(11) . .
C27 C26 H26A 120.1 . .
C25 C26 H26A 120.1 . .
C36 C37 C38 121.6(10) . .
C36 C37 H37A 119.2 . .
C38 C37 H37A 119.2 . .
C9 C10 C11 120.1(13) . .
C9 C10 H10A 119.9 . .
C11 C10 H10A 119.9 . .
C50 C51 C52 120.7(8) . .
C50 C51 H51A 119.6 . .
C52 C51 H51A 119.6 . .
C36 C41 C40 120.8(8) . .
C36 C41 H41A 119.6 . .
C40 C41 H41A 119.6 . .
C22 C23 C18 118.8(9) . .
C22 C23 H23A 120.6 . .
C18 C23 H23A 120.6 . .
C15 C14 C13 119.3(8) . .
C15 C14 H14A 120.4 . .
C13 C14 H14A 120.4 . .
C22 C21 C20 118.0(11) . .
C22 C21 H21A 121.0 . .
C20 C21 H21A 121.0 . .
C9 C8 C7 120.1(12) . .
C9 C8 H8A 119.9 . .
C7 C8 H8A 119.9 . .
C6 C11 C10 120.4(9) . .
C6 C11 H11A 119.8 . .
C10 C11 H11A 119.8 . .
C12 C13 C14 121.3(7) . .
C12 C13 H13A 119.4 . .
C14 C13 H13A 119.4 . .
C39 C40 C41 117.4(10) . .
C39 C40 H40A 107.9 . .
C41 C40 H40A 107.9 . .
C39 C40 H40B 107.9 . .
C41 C40 H40B 107.9 . .
H40A C40 H40B 107.2 . .
C21 C22 C23 123.0(10) . .
C21 C22 H22A 118.5 . .
C23 C22 H22A 118.5 . .
C39 C38 C37 123.2(12) . .
C39 C38 H38A 118.4 . .
C37 C38 H38A 118.4 . .
C24 C25 C26 121.3(9) . .
C24 C25 H25A 119.3 . .
C26 C25 H25A 119.3 . .
C47 C48 C49 120.2(7) . .
C47 C48 H48A 119.9 . .
C49 C48 H48A 119.9 . .
C6 C7 C8 119.0(10) . .
C6 C7 H7A 120.5 . .
C8 C7 H7A 120.5 . .
C10 C9 C8 121.6(12) . .
C10 C9 H9A 119.2 . .
C8 C9 H9A 119.2 . .
C21 C20 C19 121.8(10) . .
C21 C20 H20A 119.1 . .
C19 C20 H20A 119.1 . .
C16 C15 C14 121.3(7) . .
C16 C15 H15A 119.3 . .
C14 C15 H15A 119.3 . .
C57 C58 C53 120.2(8) . .
C57 C58 H58A 119.9 . .
C53 C58 H58A 119.9 . .
C56 C57 C58 122.1(8) . .
C56 C57 H57A 119.0 . .
C58 C57 H57A 119.0 . .
C50 C49 C48 118.4(8) . .
C50 C49 H49A 120.8 . .
C48 C49 H49A 120.8 . .
C15 C16 C17 119.4(7) . .
C15 C16 H16A 120.3 . .
C17 C16 H16A 120.3 . .
C51 C50 C49 121.0(8) . .
C51 C50 H50A 119.5 . .
C49 C50 H50A 119.5 . .
C7 C6 C11 118.7(7) . .
C7 C6 P4 119.6(6) . .
C11 C6 P4 121.7(5) . .
C30 C35 C34 119.9(7) . .
C30 C35 H35A 120.0 . .
C34 C35 H35A 120.0 . .
C12 C17 C16 121.7(6) . .
C12 C17 H17A 119.1 . .
C16 C17 H17A 119.1 . .
C37 C36 C41 117.2(7) . .
C37 C36 P2 120.6(6) . .
C41 C36 P2 121.9(5) . .
C56 C55 C54 120.0(9) . .
C56 C55 H55A 120.0 . .
C54 C55 H55A 120.0 . .
C57 C56 C55 119.8(8) . .
C57 C56 H56A 120.1 . .
C55 C56 H56A 120.1 . .
C33 C34 C35 120.8(8) . .
C33 C34 H34A 119.6 . .
C35 C34 H34A 119.6 . .
C47 C52 C51 121.2(7) . .
C47 C52 H52A 119.4 . .
C51 C52 H52A 119.4 . .
C29 C24 C25 117.2(7) . .
C29 C24 P1 122.2(6) . .
C25 C24 P1 120.4(6) . .
C20 C19 C18 121.5(7) . .
C20 C19 H19A 119.3 . .
C18 C19 H19A 119.3 . .
C24 C29 C28 121.4(10) . .
C24 C29 H29A 119.3 . .
C28 C29 H29A 119.3 . .
C27 C28 C29 119.2(11) . .
C27 C28 H28A 120.4 . .
C29 C28 H28A 120.4 . .
C38 C39 C40 119.7(11) . .
C38 C39 H39A 120.1 . .
C40 C39 H39A 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Mn1 2.4638(9) .
Br3 Mn2 2.4628(9) .
Br4 Mn2 2.4629(11) .
Br2 Mn1 2.4605(11) .
Mn2 O3 2.026(4) .
Mn2 O4 2.070(4) 1_566
Mn1 O1 2.004(4) .
Mn1 O2 2.056(4) .
P4 O4 1.500(4) .
P4 C6 1.784(6) .
P4 C12 1.791(6) .
P4 C1 1.803(5) .
P2 O2 1.494(4) .
P2 C36 1.773(6) .
P2 C30 1.776(5) .
P2 C42 1.812(5) .
P3 O3 1.484(4) .
P3 C53 1.782(6) .
P3 C47 1.796(6) .
P3 C46 1.809(5) .
P1 O1 1.488(4) .
P1 C24 1.781(6) .
P1 C18 1.781(7) .
P1 C5 1.809(5) .
N1 C5 1.328(6) .
N1 C1 1.351(6) .
N2 C46 1.335(6) .
N2 C42 1.341(6) .
C42 C43 1.376(7) .
C46 C45 1.381(7) .
C4 C5 1.381(7) .
C4 C3 1.384(8) .
C4 H4B 0.9300 .
C45 C44 1.386(8) .
C45 H45A 0.9300 .
C1 C2 1.387(7) .
C43 C44 1.357(8) .
C43 H43A 0.9300 .
C18 C19 1.380(9) .
C18 C23 1.382(9) .
C54 C53 1.383(8) .
C54 C55 1.388(9) .
C54 H54A 0.9300 .
C33 C34 1.331(11) .
C33 C32 1.353(11) .
C33 H33A 0.9300 .
C3 C2 1.363(8) .
C3 H3A 0.9300 .
C47 C52 1.362(8) .
C47 C48 1.384(8) .
C12 C17 1.358(8) .
C12 C13 1.361(9) .
C44 H44A 0.9300 .
C53 C58 1.387(8) .
C31 C32 1.369(9) .
C31 C30 1.383(8) .
C31 H31A 0.9300 .
C30 C35 1.372(8) .
C32 H32A 0.9300 .
C2 H2B 0.9300 .
C27 C26 1.317(14) .
C27 C28 1.341(16) .
C27 H27A 0.9300 .
C26 C25 1.384(11) .
C26 H26A 0.9300 .
C37 C36 1.349(9) .
C37 C38 1.350(13) .
C37 H37A 0.9300 .
C10 C9 1.313(17) .
C10 C11 1.377(11) .
C10 H10A 0.9300 .
C51 C50 1.321(11) .
C51 C52 1.369(10) .
C51 H51A 0.9300 .
C41 C36 1.367(9) .
C41 C40 1.420(10) .
C41 H41A 0.9300 .
C23 C22 1.379(14) .
C23 H23A 0.9300 .
C14 C15 1.333(11) .
C14 C13 1.377(10) .
C14 H14A 0.9300 .
C21 C22 1.333(15) .
C21 C20 1.337(13) .
C21 H21A 0.9300 .
C8 C9 1.334(17) .
C8 C7 1.398(13) .
C8 H8A 0.9300 .
C11 C6 1.371(10) .
C11 H11A 0.9300 .
C13 H13A 0.9300 .
C40 C39 1.387(15) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C22 H22A 0.9300 .
C38 C39 1.282(16) .
C38 H38A 0.9300 .
C25 C24 1.363(9) .
C25 H25A 0.9300 .
C48 C49 1.392(9) .
C48 H48A 0.9300 .
C7 C6 1.369(9) .
C7 H7A 0.9300 .
C9 H9A 0.9300 .
C20 C19 1.345(10) .
C20 H20A 0.9300 .
C15 C16 1.324(10) .
C15 H15A 0.9300 .
C58 C57 1.353(12) .
C58 H58A 0.9300 .
C57 C56 1.337(12) .
C57 H57A 0.9300 .
C49 C50 1.386(11) .
C49 H49A 0.9300 .
C16 C17 1.370(8) .
C16 H16A 0.9300 .
C50 H50A 0.9300 .
C35 C34 1.383(9) .
C35 H35A 0.9300 .
C17 H17A 0.9300 .
C55 C56 1.348(11) .
C55 H55A 0.9300 .
C56 H56A 0.9300 .
C34 H34A 0.9300 .
C52 H52A 0.9300 .
C24 C29 1.346(10) .
C19 H19A 0.9300 .
C29 C28 1.393(13) .
C29 H29A 0.9300 .
C28 H28A 0.9300 .
C39 H39A 0.9300 .
